[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate

C23H29N5O7 — CID 129310286

IUPAC[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate
SMILESC#CCOc1ccc(N2CCN(C(=O)ON3C(=O)NC(CNC(=O)OC(C)(C)C)C3=O)CC2)cc1
InChIInChI=1S/C23H29N5O7/c1-5-14-33-17-8-6-16(7-9-17)26-10-12-27(13-11-26)22(32)35-28-19(29)18(25-20(28)30)15-24-21(31)34-23(2,3)4/h1,6-9,18H,10-15H2,2-4H3,(H,24,31)(H,25,30)
InChIKeyKKSGEXYHISYMOB-UHFFFAOYSA-N
MW487.51 g/mol
LogP1.32
Rot. Bonds6

About [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate

[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate (PubChem CID 129310286) has the molecular formula C23H29N5O7 and a molecular weight of 487.51 g/mol. Its IUPAC name is [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate
PubChem CID129310286
Molecular FormulaC23H29N5O7
Molecular Weight487.51 g/mol
Exact Mass487.21
IUPAC Name[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate
SMILESC#CCOc1ccc(N2CCN(C(=O)ON3C(=O)NC(CNC(=O)OC(C)(C)C)C3=O)CC2)cc1
InChIInChI=1S/C23H29N5O7/c1-5-14-33-17-8-6-16(7-9-17)26-10-12-27(13-11-26)22(32)35-28-19(29)18(25-20(28)30)15-24-21(31)34-23(2,3)4/h1,6-9,18H,10-15H2,2-4H3,(H,24,31)(H,25,30)
InChIKeyKKSGEXYHISYMOB-UHFFFAOYSA-N
XLogP1.32
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate
CID 118525539
tert-butyl 1,3-dioxo-2-[4-(4-prop-2-ynoxyphenyl)piperazine-1-carbonyl]oxy-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 118525592
[4-[[(1-benzylpiperidin-4-yl)methylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129310240
tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847
tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
CID 175619946
tert-butyl N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]carbamate
CID 20801237
tert-butyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]piperazine-1-carboxylate
CID 170461896
tert-butyl N-[2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]ethyl]carbamate
CID 83982069
tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate
CID 20619496
tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate
CID 91646940
tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate
CID 171652249
tert-butyl N-[2-[1-(4-bromophenyl)piperidin-4-yl]ethyl]carbamate
CID 86661351

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate?
The IUPAC name of [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate (CID 129310286) is [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate?
The canonical SMILES for [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate is C#CCOc1ccc(N2CCN(C(=O)ON3C(=O)NC(CNC(=O)OC(C)(C)C)C3=O)CC2)cc1.
What is the InChIKey of [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate?
The InChIKey is KKSGEXYHISYMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O7/c1-5-14-33-17-8-6-16(7-9-17)26-10-12-27(13-11-26)22(32)35-28-19(29)18(25-20(28)30)15-24-21(31)34-23(2,3)4/h1,6-9,18H,10-15H2,2-4H3,(H,24,31)(H,25,30).
What are the key properties of [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate?
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate has a molecular weight of 487.51 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 129310286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).